5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide

C20H22ClF3N6O2S — CID 85469829

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H22ClF3N6O2S/c1-10-5-6-11(7-15(10)33(31,32)30-19(2,3)4)16-13(20(22,23)24)8-12(9-14(16)21)26-18-27-17(25)28-29-18/h5-9,30H,1-4H3,(H4,25,26,27,28,29)
InChIKeyAZXJAMHNHJOQIA-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.85
Rot. Bonds5

About 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide (PubChem CID 85469829) has the molecular formula C20H22ClF3N6O2S and a molecular weight of 502.95 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide
PubChem CID85469829
Molecular FormulaC20H22ClF3N6O2S
Molecular Weight502.95 g/mol
Exact Mass502.12
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H22ClF3N6O2S/c1-10-5-6-11(7-15(10)33(31,32)30-19(2,3)4)16-13(20(22,23)24)8-12(9-14(16)21)26-18-27-17(25)28-29-18/h5-9,30H,1-4H3,(H4,25,26,27,28,29)
InChIKeyAZXJAMHNHJOQIA-UHFFFAOYSA-N
XLogP4.85
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide (CID 85469829) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide is Cc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide?
The InChIKey is AZXJAMHNHJOQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2S/c1-10-5-6-11(7-15(10)33(31,32)30-19(2,3)4)16-13(20(22,23)24)8-12(9-14(16)21)26-18-27-17(25)28-29-18/h5-9,30H,1-4H3,(H4,25,26,27,28,29).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide has a molecular weight of 502.95 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 85469829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).